Reactive MD-force field
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
3.0000 !Triple bond stabilisation parameter
6.5000 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0588 !Undercoordination parameter
9.0000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
0.0000 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.0100 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
1.5001 !Overcoordination parameter
3.2593 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3644 4.0000 12.0000 1.9803 0.1720 0.8712 1.2395 4.0000
9.4734 2.1241 4.0000 31.8793 79.5548 5.7254 6.9235 0.0000
1.2636 0.0000 -0.0537 5.7133 33.5629 11.9957 0.8563 0.0000
-2.8983 4.7820 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.6853 1.0000 1.0080 1.3588 0.0622 0.7625 -0.1000 1.0000
9.3992 5.0518 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
-0.1000 0.0000 -0.1609 3.8654 3.2462 1.0000 1.0698 0.0000
-15.7683 3.3504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2891 2.0000 15.9990 1.9741 0.0880 0.8628 1.0323 6.0000
10.2186 7.7719 4.0000 30.8697 116.0768 8.5000 6.9793 2.0000
0.9456 29.2540 -1.3533 20.7724 3.5512 0.5074 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Si 1.9007 4.0000 28.0600 1.9947 0.2201 0.6294 1.2962 4.0000
12.9535 1.3506 4.0000 24.9985 139.9309 2.9154 7.0174 0.0000
-1.0000 0.0000 128.2031 4.6110 190.1166 0.8381 0.8563 0.0000
-5.4765 2.2852 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 127.6226 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 139.8093 110.6913 77.2102 0.2737 -0.7584 1.0000 38.4226 0.3288
0.1235 -0.2010 8.6973 1.0000 -0.1042 6.1688 1.0000 0.0000
1 2 159.8520 0.0000 0.0000 -0.4646 0.0000 1.0000 6.0000 0.6170
12.3878 1.0000 0.0000 1.0000 -0.0098 8.5954 0.0000 0.0000
2 2 170.0433 0.0000 0.0000 -0.3573 0.0000 1.0000 6.0000 0.7489
9.6471 1.0000 0.0000 1.0000 -0.0169 5.8818 0.0000 0.0000
1 3 161.6647 58.4169 126.5609 0.2952 -0.1638 1.0000 12.1551 0.4055
0.3211 -0.2388 7.5568 1.0000 -0.1729 4.9857 0.0000 0.0000
3 3 87.8137 171.0665 40.0000 0.9810 -0.2106 1.0000 29.4721 1.0000
0.8827 -0.1679 7.7980 1.0000 -0.1290 7.0000 1.0000 0.0000
1 4 119.1620 83.3504 0.0000 0.1175 -0.5558 1.0000 17.2117 0.1009
0.2527 -0.2869 8.3842 1.0000 -0.1064 6.4957 1.0000 0.0000
2 4 261.8327 0.0000 0.0000 -0.7842 0.0000 1.0000 6.0000 0.5715
20.0570 -0.0103 0.0000 1.0000 -0.0474 6.5704 0.0000 0.0000
3 4 282.1448 39.0786 0.0000 -0.8744 -0.3000 1.0000 36.0000 0.5909
9.4685 -0.4537 30.3000 1.0000 -0.1142 6.9349 1.0000 0.0000
4 4 86.6074 47.8910 30.0000 0.6601 -0.3000 1.0000 16.0000 0.0145
0.3370 -0.1786 18.1800 1.0000 -0.0593 8.0170 0.0000 0.0000
7 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0431 1.7204 10.3632 1.0386 -1.0000 -1.0000
1 3 0.1142 1.9602 9.4709 1.3065 1.1260 1.0865
2 3 0.0450 1.8703 10.4434 0.9232 -1.0000 -1.0000
1 4 0.0529 2.0696 13.2006 1.7495 1.5081 -1.0000
2 4 0.0659 1.4966 13.7160 1.3115 -1.0055 -1.0000
3 4 0.1156 2.0255 11.3726 1.7205 1.3699 -1.0000
4 4 0.1365 1.9123 11.1784 1.7095 1.4858 -1.0000
40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 75.3892 20.0233 2.1017 2.4996 0.0031 35.9933 1.0400
1 1 2 71.5185 11.6939 6.5331 0.0000 0.0000 0.0000 1.0400
2 1 2 72.0977 8.3496 2.2003 0.0000 0.2000 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 28.5244 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 74.0268 28.8967 1.2260 0.0000 4.6228 0.0000 1.0400
3 1 3 80.2138 52.6408 1.3212 0.0000 4.6228 -35.0000 1.0400
2 1 3 79.3704 19.7034 2.5917 0.0000 0.0000 0.0000 1.0400
1 3 1 76.4435 43.0224 0.6138 0.0000 0.4897 0.0000 1.0400
1 3 3 81.4803 53.9823 0.8786 0.0000 0.4897 0.0000 1.0400
3 3 3 78.4963 61.0192 1.0093 -38.4200 0.4897 0.0000 1.0400
1 3 2 82.1464 36.8788 1.3932 0.0000 0.0000 0.0000 1.0400
2 3 3 89.4640 10.1026 4.7764 0.0000 0.0000 0.0000 1.0400
2 3 2 81.7479 15.4269 4.2247 0.0000 0.0000 0.0000 1.0400
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 4 4 78.5354 38.9251 0.8265 0.0000 0.0100 0.0000 1.2887
2 4 4 79.0822 11.1429 2.5009 0.0000 2.7527 0.0000 1.2359
2 4 2 79.0377 9.4230 4.0267 0.0000 3.2371 0.0000 1.0050
3 4 4 75.1800 19.3598 1.2213 0.0000 3.9834 0.0000 1.1463
2 4 3 63.9892 16.5864 4.1343 0.0000 3.2120 0.0000 1.0000
3 4 3 89.0000 34.7562 0.3372 0.0000 0.2152 0.0000 1.2711
4 3 4 63.5212 1.7624 0.3862 0.0000 2.6557 0.0000 1.1252
2 3 4 69.2579 4.4688 5.8970 0.0000 3.6100 0.0000 1.1218
3 3 4 87.1521 16.3509 2.2547 0.0000 1.1312 0.0000 1.0758
2 2 4 0.0000 49.9658 5.9898 0.0000 1.6112 0.0000 1.0279
4 2 4 0.0000 24.8597 5.8973 0.0000 1.5840 0.0000 1.0634
3 2 4 0.0000 7.4792 3.9744 0.0000 1.6980 0.0000 1.0099
1 1 4 64.5561 20.9500 1.9842 0.0000 1.0417 0.0000 1.0477
1 4 1 69.6070 20.4933 2.1373 0.0000 1.0375 0.0000 1.1315
4 1 4 58.7586 16.6923 1.9877 0.0000 0.9878 0.0000 1.0094
1 4 4 71.3550 20.3460 2.0415 0.0000 1.0111 0.0000 1.0345
2 1 4 67.2572 11.8513 2.4212 0.0000 1.0191 0.0000 1.0202
1 4 2 71.0461 15.3115 2.4106 0.0000 1.0505 0.0000 1.1311
1 3 4 83.4540 13.2996 0.9157 0.0000 0.9692 0.0000 1.2768
1 4 3 60.1831 41.2192 1.3565 0.0000 1.0285 0.0000 1.0135
3 1 4 76.6122 5.4827 0.9914 0.0000 0.9836 0.0000 1.2774
1 2 4 0.0000 2.7081 1.1497 0.0000 0.9548 0.0000 1.2657
13 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 0.0000 38.9174 0.3649 -8.2931 -2.0127 0.0000 0.0000
1 1 1 2 0.0000 49.1001 0.2713 -8.5284 -1.5309 0.0000 0.0000
2 1 1 2 0.0000 34.0265 0.3804 -6.3917 -0.9965 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 3 0 3.9830 13.0320 0.4739 -1.9813 -2.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 3 0 0.0318 23.1045 1.2614 -12.3670 0.0000 0.0000 0.0000
0 1 1 0 0.0000 0.6675 0.0000 -8.2352 0.0000 0.0000 0.0000
2 4 4 2 0.0000 0.0000 0.0640 -2.4426 0.0000 0.0000 0.0000
2 4 4 4 0.0000 0.0000 0.1587 -2.4426 0.0000 0.0000 0.0000
0 2 4 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
6 3 4 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.2017 -7.1638 1.6003 1.7032